oxpoconazole_CONF332_water

Title:	oxpoconazole_CONF332_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211871
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF332_water
Cl	-6.152247	0.877654	1.216718
O	2.707659	1.502703	0.496139
O	0.118154	-1.725312	0.468961
N	2.064480	-0.622320	0.078817
N	1.767485	-2.842227	-0.615627
N	2.351642	-4.951792	-0.844219
C	1.565978	0.684983	0.604416
C	3.532127	-0.560760	-0.157494
C	3.835478	0.680822	0.679462
C	0.475181	1.261450	-0.296371
C	1.136556	0.590397	2.066399
C	4.321028	-1.746559	0.377932
C	3.875178	-0.286329	-1.618749
C	0.184914	2.739928	-0.061073
C	1.249863	-1.676955	0.027009
C	-1.017073	3.226177	-0.878623
C	-2.317443	2.653168	-0.390902
C	2.022627	-3.027460	-1.952041
C	1.966630	-4.035983	-0.001558
C	-2.929490	1.577429	-1.027509
C	-2.923652	3.169539	0.753074
C	2.381349	-4.334499	-2.067013
C	-4.106972	1.024229	-0.542140
C	-4.099610	2.633673	1.253430
C	-4.681353	1.558790	0.598556
H	3.983245	0.420097	1.734913
H	4.722413	1.209167	0.332189
H	-0.435045	0.679311	-0.146966
H	0.771694	1.122256	-1.340240
H	1.897141	0.110058	2.682526
H	0.209701	0.036801	2.184746
H	0.977640	1.593007	2.462846
H	4.307971	-2.606499	-0.289287
H	3.977293	-2.057294	1.364873
H	5.365194	-1.444754	0.476669
H	3.321997	0.566416	-2.012413
H	4.939615	-0.064698	-1.704128
H	3.677787	-1.145438	-2.255389
H	-0.007440	2.938997	0.996619
H	1.054216	3.338326	-0.337611
H	-0.868707	2.975296	-1.931846
H	-1.058324	4.315903	-0.820380
H	1.876766	-2.253147	-2.685012
H	1.832422	-4.163376	1.061233
H	-2.485571	1.157146	-1.921831
H	-2.473495	4.010825	1.266660
H	2.648171	-4.863814	-2.967465
H	-4.565112	0.187378	-1.051490
H	-4.555132	3.051931	2.140759

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C25	1.734820
O2	C7	1.408483
O2	C9	1.407505
O3	C15	1.215905
N4	C7	1.494590
N4	C8	1.487824
N4	C15	1.333619
N5	C15	1.427856
N5	C18	1.373103
N5	C19	1.357127
N6	C22	1.370094
N6	C19	1.302696
C7	C10	1.527603
C7	C11	1.526677
C8	C9	1.527758
C8	C13	1.525865
C8	C12	1.521567
C9	H26	1.097173
C9	H27	1.089220
C10	C14	1.524965
C10	H29	1.094055
C10	H28	1.090742
C11	H30	1.090334
C11	H32	1.089794
C11	H31	1.086064
C12	H35	1.091383
C12	H34	1.090304
C12	H33	1.088507
C13	H37	1.090613
C13	H36	1.090025
C13	H38	1.087355
C14	C16	1.532840
C14	H39	1.093316
C14	H40	1.090981
C16	C17	1.502389
C16	H41	1.092809
C16	H42	1.092061
C17	C21	1.393847
C17	C20	1.391792
C18	C22	1.360239
C18	H43	1.076142
C19	H44	1.078780
C20	C23	1.388552
C20	H45	1.083288
C21	C24	1.385780
C21	H46	1.083593
C22	H47	1.078046
C23	C25	1.384506
C23	H48	1.081503
C24	C25	1.386600
C24	H49	1.081570

Solvation input


CPCM Dielectric	-0.03916146Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1513.51120363	Eh
Nuclear Repulsion	2386.97213762	Eh
Electronic Energy	-3900.48334125	Eh
One Electron Energy	-6811.24814054	Eh
Two Electron Energy	2910.76479929	Eh
Potential Energy	-3021.67298637	Eh
Kinetic Energy	1508.16178274	Eh
Virial Ratio	2.00354698
Dispersion correction	-0.028316947	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.83787	-33.15481	2.68306
y	7.76231	-5.35566	2.40665
z	-4.49866	4.01939	-0.47926
μ [Debye]			9.24198

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51120363	Eh
Final Single Point Energy	-1513.53952058
CPCM Dielectric	-0.03916146	Eh
Nuclear Repulsion	2386.97213762	Eh
Dispersion correction	-0.028316947	Eh

Report data

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